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Data Repository
Tungsten
Szlachta et al. Phys. Rev. B. 90 104108| Tungsten GAP | Tungsten GAP model files |
| Tungsten Training Configurations | Tungsten training configuration files with DFT data |
Iron
Dragoni et al. Phys. Rev. M. 2 013808| Iron GAP | Iron GAP model files |
| Iron Training Configurations | Iron configurations with DFT data |
Water
Configurations and trajectories:
| Water and ice | pure liquid and solid water, multiple ice phases |
| Methane - Water | H2O - CH4 dimer |
GAP models:
- gap_dft_corrections_water.tgz: GAP models for 1- and 2-body corrections for water taking DFT as a baseline and CCSD(T) as the target. Includes corrections to BLYP, PBE and PBE0 functionals.
- gap_dft_corrections_ch4_h2o.tgz: GAP models for 1- and 2-body corrections taking DFT as a baseline and CCSD(T) as the target
- gap_dft_1_2_body_LiH2O.tgz: gap_dft_1_2_body_LiH2O.tgz
Condensed-phase methane
Veit et al. JCTC 15, 2574-2586- bulk-methane-models-main.zip: Fitted models and simulation (GLE and PIGLET) parameters. SOAP-GAP files in separate archives:
- bulk-methane-models-pbe0.zip: GAP definition files for the PBE0 SOAP-GAP
- bulk-methane-models-mbd-pbe0.zip: GAP definition files for the MBD(PBE0) SOAP-GAP
- bulk-methane-models-pbe.zip: GAP definition files for the bulk methane PBE SOAP-GAP
- bulk-methane-models-mbd-pbe.zip: GAP definition files for the bulk methane MBD(PBE) SOAP-GAP
- bulk-methane-fit-bulk.zip: Training data and parameters for the SOAP GAPs (PBE/0 and MBD)
- bulk-methane-fit-dimer.zip: Training data and parameters for the dimer GAP
Bulk semiconductors
| Silicon | GAP model and XYZ file from the Phys. Rev. X 8 041048 paper. There is a complete testing framework that can run the tests for any model callable from ASE |
| Boron | GAP-RSS model for elemental B; see paper: Phys. Rev. Lett. 120, 156001 |
| Amorphous carbon | GAP model for liquid and amorphous carbon; see paper: Phys. Rev. B 95, 094203 , full dataset is in the Cambridge Data Repository |
| Graphene | GAP model for a single graphene sheet, see paper: Phys. Rev. B 97, 054303 |
| Bulk semiconductors | Potentials in the 2010 PRL for C, Si, Ge and GaN - these are just for testing, they are not suitable for materials modelling |
Topic revision: r24 - 29 Jan 2020, GaborCsanyi
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